3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.0561 -0.3313 0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9235 -1.8977 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3892 -1.9869 0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2318 3.4476 -0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 1.1962 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2878 -0.0721 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9456 0.7138 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 0.3260 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 2.3091 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 1.9779 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -1.1445 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1751 1.4021 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 -0.9591 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -0.9430 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 1.2651 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 0.3275 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 -1.3017 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 0.9224 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0631 -0.3609 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4584 -3.1800 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 -1.7104 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 2.7913 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7658 -2.1351 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5871 2.3843 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 2.2680 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 0.5509 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 -2.2764 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3485 1.6527 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 -0.6268 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -3.7977 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -3.6780 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 -3.1251 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1120 -1.0087 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3144 -2.6523 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0606 -1.3761 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-2-(2-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-11-7-8-12-14(18)10-17(21-16(12)9-11)13-5-3-4-6-15(13)20-2/h3-10H,1-2H3
4.3 InChlKey
WVWDHKIZBHIGJE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
